3-[2-(dimethylamino)ethyl]-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 352835
• 分子式: C22H40N4O3
• 平均质量: 408.578
• 单一同位素质量: 408.31004116
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)C(C)(C)C)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)C(C)(C)C)C
• InChI: InChI=1S/C22H40N4O3/c1-16(2)8-11-22(19(28)26(20(29)23-22)15-14-24(6)7)17-9-12-25(13-10-17)18(27)21(3,4)5/h16-17H,8-15H2,1-7H3,(H,23,29)
• InChIKey: HACJNWIODAPKTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-[1-(2,2-dimethylpropanoyl)-4-piperidinyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.946465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24446982
• LogD (pH = 7.4): 1.5027275
• Log P: 2.6493387
• 摩尔折射率: 114.9378 cm^3
• 极化性: 44.95232 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.4
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6